ChemSpider 2D Image | Isothiocyanato(methylsulfanyl)methane | C3H5NS2

Isothiocyanato(methylsulfanyl)methane

  • Molecular FormulaC3H5NS2
  • Average mass119.209 Da
  • Monoisotopic mass118.986336 Da
  • ChemSpider ID9753886

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Isothiocyanato(methylsulfanyl)methan [German] [ACD/IUPAC Name]
Isothiocyanato(methylsulfanyl)methane [ACD/IUPAC Name]
Isothiocyanato(méthylsulfanyl)méthane [French] [ACD/IUPAC Name]
Methane, isothiocyanato(methylthio)- [ACD/Index Name]
4486-28-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 184.9±23.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 65.6±22.6 °C
Index of Refraction: 1.554
Molar Refractivity: 34.4±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.99
ACD/KOC (pH 5.5): 296.97
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.99
ACD/KOC (pH 7.4): 296.97
Polar Surface Area: 70 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 34.9±7.0 dyne/cm
Molar Volume: 107.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6613
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5477.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiocyanates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.514E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -0.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6908
   Biowin2 (Non-Linear Model)     :   0.7885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9358  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4073
   Biowin6 (MITI Non-Linear Model):   0.3854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  128 Pa (0.963 mm Hg)
  Log Koa (Koawin est  ): 1.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-008 
       Octanol/air (Koa) model:  9.51E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.44E-007 
       Mackay model           :  1.87E-006 
       Octanol/air (Koa) model:  7.6E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0460 E-12 cm3/molecule-sec
      Half-Life =     1.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.36E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.83
      Log Koc:  1.073 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.368 (BCF = 2.331)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.0155 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.155  hours
    Half-Life from Model Lake :      104.2  hours   (4.34 days)

 Removal In Wastewater Treatment:
    Total removal:              85.84  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.53  percent
    Total to Air:               85.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25              25.6         1000       
   Water     70.8            360          1000       
   Soil      3.96            720          1000       
   Sediment  0.16            3.24e+003    0          
     Persistence Time: 87.7 hr

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